The Open Free Energy project is working to improve our documentation and training materials, to empower users to get started faster and accomplish more with our software. We need your feedback to help...

A collection of reproducible openfe protocol failure cases resulting in NaN results. - OpenFreeEnergy/openfe-failure-cases

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Accurately measuring compound binding affinities is key to driving the pharmaceutical development process. Rigorous physics-based in silico approaches, particularly alchemical free energy methods, hav...

We are pleased to announce the release of openfe version 1.11!

The increasing importance and predictive power of modern molecular modeling, driven by physics- and machine-learning-based methods, necessitates a new collaborative architecture to replace the isolate...

YouTube video by SBGrid Consortium

The SBGrid Consortium is an innovative global research computing group operated out of Harvard Medical School. SBGrid provides the global structural biology community with support for research…

The Open Molecular Software Foundation (OMSF) builds open-source infrastructure and tooling for computational molecular science. We’re looking for a UX Engineer who can ship polished, usable web exper...

In October of this year we released alchemiscale v0.

Annual conference on Free Energy Methods in Drug Discovery

Accurately measuring compound binding affinities is key to driving the pharmaceutical development process. Rigorous physics-based in silico approaches, particularly alchemical free energy methods, hav...

We are pleased to announce the release of openfe version 1.7.0!

Molecular glues, a class of small molecules that induce protein-protein interactions, hold significant promise as a therapeutic modality, offering access to new biology unlocking new protein targets w...

The Boltz-2 AI model lays claim to some amazing improvements in ligand affinity prediction. The greatest value may be in the realms of…

Evaluating Boltz-2 on Real Drug Targets: Does it work?

Written by: Josh Horton, PhD Who is OpenFE and what do they do? Open Free Energy (OpenFE) sits at the nexus of academia and industry. We are developing an open-source software ecosystem for alchem...

Written by: Ethan Holz Today marks the official launch of almost a year of work from the OMSF Ecosystem Infrastructure team to deliver a solution for Self-Hosted GitHub Actions runners. This directiv...

Written by: Mike Henry, PhD Source: https://www.henrymike.com/dockerize-a-tool.html Curious about how to containerize your scientific tools for smoother collaboration and deployment? In this post, Mi...

Small-molecule lead optimisation in early-stage drug discovery is broadly supported by computational chemistry approaches throughout industry. Over the last decade, Free Energy Perturbation (FEP) has ...